Structure of PDB 4up5 Chain A Binding Site BS03

Receptor Information
>4up5 Chain A (length=85) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVYPCGACRSEVNDDQDAILCEASCQKWFHRECTGMTESAYGLLTTEASA
VWACDLCVYVFTTHLANTAAEAVLQGRADSILAYH
Ligand information
Ligand ID94W
InChIInChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)
InChIKeyKZHGPDSVHSDCMX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc2nc(N)sc2c1
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)sc(n2)N
ACDLabs 12.01n1c2ccc(OC)cc2sc1N
FormulaC8 H8 N2 O S
Name6-methoxy-1,3-benzothiazol-2-amine
ChEMBLCHEMBL97797
DrugBank
ZINCZINC000008210149
PDB chain4up5 Chain A Residue 1385 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4up5 Competitive Binding of a Benzimidazole to the Histone-Binding Pocket of the Pygo Phd Finger.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		A332 F354 T359 D380
Binding residue
(residue number reindexed from 1)		A7 F29 T34 D55
Annotation score1
Binding affinityMOAD: Kd=2.5mM
PDBbind-CN: -logKd/Ki=2.60,Kd=2.5mM
Enzymatic activity
Enzyme Commision number ?
External links